Mrv1652309272007362D          

 12 11  0  0  0  0            999 V2000
 9986.3987 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1122 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8276 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.5430 9986.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2564 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2564 9988.1382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9719 9986.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6840 9986.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9692 9987.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.2526 9986.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9692 9988.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.6840 9986.0762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023338

> <DATABASE_NAME>
foodb

> <SMILES>
NC(=N)NCCCC(=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)

> <INCHI_KEY>
ARBHXJXXVVHMET-UHFFFAOYSA-N

> <FORMULA>
C6H11N3O3

> <MOLECULAR_WEIGHT>
173.1698

> <EXACT_MASS>
173.080041233

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.71803288661274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(diaminomethylidene)amino]-2-oxopentanoic acid

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-2.365331891319491

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.787244724963962

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0055870049271145

> <JCHEM_PKA_STRONGEST_BASIC>
10.711216085741382

> <JCHEM_POLAR_SURFACE_AREA>
118.77

> <JCHEM_REFRACTIVITY>
41.2256

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(diaminomethylidene)amino]-2-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023338

> <GENERIC_NAME>
2-Oxoarginine

$$$$